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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:46:58 UTC

HMDB ID

HMDB0001009

Secondary Accession Numbers

HMDB01009

Metabolite Identification

Common Name

N-Methylnicotinium

Description

N-Methylnicotinium belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. N-Methylnicotinium has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-methylnicotinium a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Methylnicotinium.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0001009
     RDKit          3D
N-Methylnicotinium
 30 31  0  0  0  0  0  0  0  0999 V2000
   -1.1632   -1.3992   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.8404    0.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352   -0.4603    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    1.0122    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    1.4957    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    0.3270    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.3892    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715    1.5756   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    1.6929   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    0.5413   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.6129   -0.0224 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.4445   -1.7614    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -0.7160    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -0.7919   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -2.4417   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.5113   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -0.7034    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -0.9668   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912    1.2651   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907    1.5288    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731    2.3967    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    1.6638   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    0.3749    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    2.4864   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    2.6176   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    0.6351   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -1.6303   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -2.7106   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.7766    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -1.6794    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6  2  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
M  CHG  1  11   1
M  END

HMDB0001009
     RDKit          3D
N-Methylnicotinium
 30 31  0  0  0  0  0  0  0  0999 V2000
   -1.1632   -1.3992   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.8404    0.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352   -0.4603    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    1.0122    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    1.4957    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    0.3270    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.3892    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715    1.5756   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    1.6929   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    0.5413   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.6129   -0.0224 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.4445   -1.7614    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -0.7160    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -0.7919   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -2.4417   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.5113   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -0.7034    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -0.9668   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912    1.2651   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907    1.5288    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731    2.3967    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    1.6638   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    0.3749    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    2.4864   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    2.6176   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    0.6351   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -1.6303   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -2.7106   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.7766    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -1.6794    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6  2  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
M  CHG  1  11   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       6.243  -3.050   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.783  -3.050   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -4.515   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.013  -5.420   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.767  -4.515   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.302  -4.991   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.013  -6.960   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.346  -7.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.346  -9.270   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.013 -10.040   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.679  -9.270   0.000  0.00  0.00           N+1
HETATM   12  C   UNK     0       5.679  -7.730   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.346 -10.040   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5                                                            
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0001009
HETATM    1  C1  UNL     1      -1.163  -1.399  -0.850  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.648  -0.840   0.392  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.035  -0.460   0.323  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.121   1.012   0.119  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.690   1.496   0.202  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.914   0.327   0.814  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.469   0.389   0.362  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.971   1.576  -0.127  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.264   1.693  -0.568  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.060   0.541  -0.499  1.00  0.00           C  
HETATM   11  N2  UNL     1       2.567  -0.613  -0.022  1.00  0.00           N1+
HETATM   12  C10 UNL     1       3.444  -1.761   0.019  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.299  -0.716   0.407  1.00  0.00           C  
HETATM   14  H1  UNL     1      -0.418  -0.792  -1.359  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.845  -2.442  -0.637  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.059  -1.511  -1.529  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.589  -0.703   1.263  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.517  -0.967  -0.541  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.591   1.265  -0.851  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.691   1.529   0.941  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.573   2.397   0.820  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.372   1.664  -0.848  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.957   0.375   1.918  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.358   2.486  -0.184  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.627   2.618  -0.940  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.082   0.635  -0.848  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.284  -1.630  -0.694  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.931  -2.711  -0.215  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.902  -1.777   1.036  1.00  0.00           H  
HETATM   30  H17 UNL     1       0.925  -1.679   0.793  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    6
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23
CONECT    7    8    8   13
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12   13   13
CONECT   12   27   28   29
CONECT   13   30
END

HMDB0001009
     RDKit          3D
N-Methylnicotinium
 30 31  0  0  0  0  0  0  0  0999 V2000
   -1.1632   -1.3992   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.8404    0.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352   -0.4603    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    1.0122    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    1.4957    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    0.3270    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.3892    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715    1.5756   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    1.6929   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    0.5413   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.6129   -0.0224 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.4445   -1.7614    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -0.7160    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -0.7919   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -2.4417   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.5113   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -0.7034    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -0.9668   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912    1.2651   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907    1.5288    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731    2.3967    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    1.6638   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    0.3749    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    2.4864   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    2.6176   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    0.6351   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -1.6303   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -2.7106   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.7766    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -1.6794    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6  2  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
M  CHG  1  11   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Methyl-3-(1-methyl-2-pyrrolidinyl)-pyridinium	HMDB
N-Methylnicotinium acetate	HMDB, MeSH
N-Methylnicotinium ion	HMDB, MeSH
Nicotine isomethiodide	HMDB, MeSH
Nicotine isomethonium ion	HMDB
N-Methylnicotinium acetate, (R)-isomer	MeSH, HMDB
N-Methylnicotinium acetate, (S)-isomer	MeSH, HMDB
N-Methylnicotinium bromide	MeSH, HMDB
N-Methylnicotinium, (R)-isomer	MeSH, HMDB
N-Methylnicotinium, (S)-isomer	MeSH, HMDB
N-Methylnicotinium, (iodide(S))-isomer, 3H-labeled	MeSH, HMDB
N-Methylnicotinium, bromide(S)-isomer	MeSH, HMDB
N-Methylnicotinium, iodide(R)-isomer	MeSH, HMDB
N-Methylnicotinium, iodide(S)-isomer	MeSH, HMDB
N-Methylnicotinium	MeSH

Chemical Formula

C₁₁H₁₇N₂

Average Molecular Weight

177.2661

Monoisotopic Molecular Weight

177.139173554

IUPAC Name

1-methyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium

Traditional Name

nicotine isomethonium ion

CAS Registry Number

24554-05-0

SMILES

CN1CCCC1C1=CC=C[N+](C)=C1

InChI Identifier

InChI=1S/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1

InChI Key

HIOROZIUERMMRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyrrolidinylpyridines

Direct Parent

Pyrrolidinylpyridines

Alternative Parents

Substituents

Pyrrolidinylpyridine
Alkaloid or derivatives
N-methylpyridinium
Aralkylamine
Pyridinium
N-alkylpyrrolidine
Pyrrolidine
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic nitrogen compound
Organonitrogen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0001009)

Biofluid or Excreta

Blood (HMDB: HMDB0001009)
Urine (HMDB: HMDB0001009)

Organ

Liver (HMDB: HMDB0001009)
Kidney (HMDB: HMDB0001009)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0001009)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0001009)

Cellular substructure

Membrane (HMDB: HMDB0001009)
Cytoplasm (HMDB: HMDB0001009)

Source

Endogenous

Endogenous (HMDB: HMDB0001009)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Biological role

Drug metabolite (HMDB: HMDB0001009)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	-3	ALOGPS
logP	-2.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	8.04	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	7.12 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	55.81 m³·mol⁻¹	ChemAxon
Polarizability	21.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	136.606	32859911
AllCCS	[M-H]-	146.646	32859911
DeepCCS	[M+H]+	136.801	30932474
DeepCCS	[M-H]-	133.171	30932474
DeepCCS	[M-2H]-	170.948	30932474
DeepCCS	[M+Na]+	146.487	30932474
AllCCS	[M+H]+	136.6	32859911
AllCCS	[M+H-H2O]+	132.1	32859911
AllCCS	[M+NH4]+	140.8	32859911
AllCCS	[M+Na]+	142.0	32859911
AllCCS	[M-H]-	146.6	32859911
AllCCS	[M+Na-2H]-	147.3	32859911
AllCCS	[M+HCOO]-	148.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Methylnicotinium	CN1CCCC1C1=CC=C[N+](C)=C1	1810.5	Standard polar	33892256
N-Methylnicotinium	CN1CCCC1C1=CC=C[N+](C)=C1	1409.9	Standard non polar	33892256
N-Methylnicotinium	CN1CCCC1C1=CC=C[N+](C)=C1	1425.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methylnicotinium GC-MS (Non-derivatized) - 70eV, Positive	splash10-02e9-4900000000-441a5276fdcefad0a102	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methylnicotinium GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylnicotinium 10V, Positive-QTOF	splash10-004i-0900000000-50374a96b3ecfc7d4f39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylnicotinium 20V, Positive-QTOF	splash10-004i-0900000000-3443617f3f3d2f8c440b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylnicotinium 40V, Positive-QTOF	splash10-0bu3-9800000000-dc8f2396360598480dd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylnicotinium 10V, Negative-QTOF	splash10-004i-0900000000-9ce652420423011f89ac	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylnicotinium 20V, Negative-QTOF	splash10-016r-1900000000-36a6801cd47aebdae79c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylnicotinium 40V, Negative-QTOF	splash10-00kg-7900000000-acd3447ec3811e6e465a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylnicotinium 10V, Positive-QTOF	splash10-004i-0900000000-54fc27f8d06127c1b85e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylnicotinium 20V, Positive-QTOF	splash10-004m-4900000000-76b295011c3e9023d8d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylnicotinium 40V, Positive-QTOF	splash10-000x-9300000000-a8bc3d2a78ad7c4e6759	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022367

KNApSAcK ID

Not Available

Chemspider ID

417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

1533

PubChem Compound

430

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N-Methylnicotinium (HMDB0001009)

MOL for HMDB0001009 (N-Methylnicotinium)

3D MOL for HMDB0001009 (N-Methylnicotinium)

3D SDF for HMDB0001009 (N-Methylnicotinium)

3D-SDF for HMDB0001009 (N-Methylnicotinium)

PDB for HMDB0001009 (N-Methylnicotinium)

3D PDB for HMDB0001009 (N-Methylnicotinium)

SMILES for HMDB0001009 (N-Methylnicotinium)

INCHI for HMDB0001009 (N-Methylnicotinium)

Structure for HMDB0001009 (N-Methylnicotinium)

3D Structure for HMDB0001009 (N-Methylnicotinium)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra